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Microkinetic modeling in homogeneous catalysis

Wiley interdisciplinary reviews. Computational molecular science, 2018-11, Vol.8 (6), p.e1372-n/a

2018

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Factors driving the Ni/Cu cooperative asymmetric propargylation of aldimine esters

Chemical communications (Cambridge, England), 2023-05, Vol.59 (43), p.6521-6524

2023

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Oxidative Coupling Mechanisms: Current State of Understanding

ACS catalysis, 2018-02, Vol.8 (2), p.1161-1172

2018

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Straightforward computational determination of energy-transfer kinetics through the application of the Marcus theory

Chemical science (Cambridge), 2024-08, Vol.15 (34), p.13650-13658

2024

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Microkinetic modelling in computational homogeneous catalysis and beyond

Theoretical chemistry accounts, 2023-10, Vol.142 (10), Article 99

2023

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Computational Study of Homogeneous Multimetallic Cooperative Catalysis

Topics in catalysis, 2022-02, Vol.65 (1-4), p.105-117

2022

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Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis

ACS catalysis, 2019-08, Vol.9 (8), p.6803-6813

2019

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The diverse mechanisms for the oxidative addition of C–Br bonds to Pd(PR 3 ) and Pd(PR 3 ) 2 complexes

Dalton transactions : an international journal of inorganic chemistry, 2019, Vol.48 (43), p.16242-16248

2019

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Computational study on the mechanism for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene in both solution and mechanochemical conditions

Physical chemistry chemical physics : PCCP, 2024-09, Vol.26 (37), p.24288-24293

2024

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Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-02, Vol.122 (5), p.1392-1399

2018

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Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts

Journal of the American Chemical Society, 2015-06, Vol.137 (21), p.6758-6761

2015

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Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides

Chemical communications (Cambridge, England), 2018, Vol.54 (75), p.10646-10649

2018

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DFT characterization of the mechanism for Staudinger/aza-Wittig tandem organocatalysis

Tetrahedron, 2019-03, Vol.75 (13), p.1852-1859

2019

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Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems

Chemistry : a European journal, 2018-08, Vol.24 (47), p.12383-12388

2018

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Water oxidation electrocatalysis using ruthenium coordination oligomers adsorbed on multiwalled carbon nanotubes

Nature chemistry, 2020-11, Vol.12 (11), p.1060-1066

2020

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A Domino Process toward Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative C(sp3)–C(sp3) Bond Formation

Journal of the American Chemical Society, 2018-03, Vol.140 (11), p.3981-3987

2018

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Computational Description of a Huisgen Cycloaddition Inside a Self‐Assembled Nanocapsule

European journal of organic chemistry, 2018-05, Vol.2018 (18), p.2103-2109

2018

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Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario

ACS catalysis, 2017-03, Vol.7 (3), p.1712-1719

2017

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Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling

ChemSusChem, 2021-07, Vol.14 (13), p.2763-2768

2021

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Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

Accounts of chemical research, 2013-11, Vol.46 (11), p.2626-2634

2013

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Mechanistic Investigation of Iridium-Catalyzed C–H Borylation of Methyl Benzoate: Ligand Effects in Regioselectivity and Activity

Organometallics, 2016-09, Vol.35 (18), p.3221-3226

2016

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Stereoselective and Versatile Preparation of Tri- and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions

Journal of the American Chemical Society, 2016-09, Vol.138 (36), p.11970-11978

2016

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Mechanism and selectivity of photocatalyzed CO2 reduction by a function-integrated Ru catalyst

Dalton transactions : an international journal of inorganic chemistry, 2022-03, Vol.51 (9), p.3747-3759

2022

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Four Oxidation States in a Single Photoredox Nickel‐Based Catalytic Cycle: A Computational Study

Angewandte Chemie International Edition, 2019-03, Vol.58 (12), p.3898-3902

International ed. in English, 2019

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Hidden descriptors: Using statistical treatments to generate better descriptor sets

Artificial intelligence chemistry, 2024-06, Vol.2 (1), p.100061, Article 100061

2024

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Microkinetic modeling in homogeneous catalysis

Factors driving the Ni/Cu cooperative asymmetric propargylation of aldimine esters

Oxidative Coupling Mechanisms: Current State of Understanding

Straightforward computational determination of energy-transfer kinetics through the application of the Marcus theory

Microkinetic modelling in computational homogeneous catalysis and beyond

Computational Study of Homogeneous Multimetallic Cooperative Catalysis

Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis

The diverse mechanisms for the oxidative addition of C–Br bonds to Pd(PR 3 ) and Pd(PR 3 ) 2 complexes

Computational study on the mechanism for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene in both solution and mechanochemical conditions

Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts

Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides

DFT characterization of the mechanism for Staudinger/aza-Wittig tandem organocatalysis

Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems

Water oxidation electrocatalysis using ruthenium coordination oligomers adsorbed on multiwalled carbon nanotubes

A Domino Process toward Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative C(sp3)–C(sp3) Bond Formation

Computational Description of a Huisgen Cycloaddition Inside a Self‐Assembled Nanocapsule

Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario

Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling

Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

Mechanistic Investigation of Iridium-Catalyzed C–H Borylation of Methyl Benzoate: Ligand Effects in Regioselectivity and Activity

Stereoselective and Versatile Preparation of Tri- and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions

Mechanism and selectivity of photocatalyzed CO2 reduction by a function-integrated Ru catalyst

Four Oxidation States in a Single Photoredox Nickel‐Based Catalytic Cycle: A Computational Study

Hidden descriptors: Using statistical treatments to generate better descriptor sets

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